Molecule

ID:84615

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₃OS
Molecular Mass
362.86442
Exact Mass
359.74547172
Charge
0
InChI
InChI=1S/C6H3Br3OS/c7-4-2-1-3(11-4)5(10)6(8)9/h1-2,6H
InChIKey
CEOBOSHEFGQTFX-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(s1)C(=O)C(Br)Br
Isomeric Smiles
s1c(ccc1Br)C(=O)C(Br)Br
Calculated Properties
JChem
Acid pKa
13.53503
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0127015
LogD (pH = 7.4)
3.0127013
Log P
3.0127015
Molar Refractivity
55.7424
Polarizability
21.979557
Polar Surface Area
17.07
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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